ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate

C44H49F3N10O7 — CID 69018696

IUPACethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCC(NC(=O)N[C@@H]3CCN(c4nc(NCC(c5ccccc5)c5ccccc5)c5ncn([C@@H]6O[C@H](C)[C@@H](OC(=O)C(F)(F)F)[C@H]6O)c5n4)C3)CC2)nc1
InChIInChI=1S/C44H49F3N10O7/c1-3-62-40(59)29-14-15-33(48-22-29)55-19-16-30(17-20-55)51-43(61)52-31-18-21-56(24-31)42-53-37(49-23-32(27-10-6-4-7-11-27)28-12-8-5-9-13-28)34-38(54-42)57(25-50-34)39-35(58)36(26(2)63-39)64-41(60)44(45,46)47/h4-15,22,25-26,30-32,35-36,39,58H,3,16-21,23-24H2,1-2H3,(H,49,53,54)(H2,51,52,61)/t26-,31-,35-,36-,39-/m1/s1
InChIKeyINJXTLJBWKNBOQ-BSRVVCRISA-N
MW886.93 g/mol
LogP4.94
Rot. Bonds13

About ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 69018696) has the molecular formula C44H49F3N10O7 and a molecular weight of 886.93 g/mol. Its IUPAC name is ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID69018696
Molecular FormulaC44H49F3N10O7
Molecular Weight886.93 g/mol
Exact Mass886.37
IUPAC Nameethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCC(NC(=O)N[C@@H]3CCN(c4nc(NCC(c5ccccc5)c5ccccc5)c5ncn([C@@H]6O[C@H](C)[C@@H](OC(=O)C(F)(F)F)[C@H]6O)c5n4)C3)CC2)nc1
InChIInChI=1S/C44H49F3N10O7/c1-3-62-40(59)29-14-15-33(48-22-29)55-19-16-30(17-20-55)51-43(61)52-31-18-21-56(24-31)42-53-37(49-23-32(27-10-6-4-7-11-27)28-12-8-5-9-13-28)34-38(54-42)57(25-50-34)39-35(58)36(26(2)63-39)64-41(60)44(45,46)47/h4-15,22,25-26,30-32,35-36,39,58H,3,16-21,23-24H2,1-2H3,(H,49,53,54)(H2,51,52,61)/t26-,31-,35-,36-,39-/m1/s1
InChIKeyINJXTLJBWKNBOQ-BSRVVCRISA-N
XLogP4.94
TPSA198.19 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.93
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate (CID 69018696) is ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCC(NC(=O)N[C@@H]3CCN(c4nc(NCC(c5ccccc5)c5ccccc5)c5ncn([C@@H]6O[C@H](C)[C@@H](OC(=O)C(F)(F)F)[C@H]6O)c5n4)C3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is INJXTLJBWKNBOQ-BSRVVCRISA-N. The full InChI is InChI=1S/C44H49F3N10O7/c1-3-62-40(59)29-14-15-33(48-22-29)55-19-16-30(17-20-55)51-43(61)52-31-18-21-56(24-31)42-53-37(49-23-32(27-10-6-4-7-11-27)28-12-8-5-9-13-28)34-38(54-42)57(25-50-34)39-35(58)36(26(2)63-39)64-41(60)44(45,46)47/h4-15,22,25-26,30-32,35-36,39,58H,3,16-21,23-24H2,1-2H3,(H,49,53,54)(H2,51,52,61)/t26-,31-,35-,36-,39-/m1/s1.
What are the key properties of ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 886.93 g/mol, XLogP of 4.94, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-(2,2,2-trifluoroacetyl)oxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 69018696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).